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(1S,5R)-8-[6-[[4-[2-(1-methoxyethyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-one

C24H27N5O4S2 — CID 144814761

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(1S,5R)-8-[6-[[4-[2-(1-methoxyethyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-one
SMILESCOCc1nc(C(C)OC)sc1-c1csc(Nc2ccc(C(=O)N3[C@@H]4CC[C@H]3CC(=O)C4)cn2)n1
InChIInChI=1S/C24H27N5O4S2/c1-13(33-3)22-26-18(11-32-2)21(35-22)19-12-34-24(27-19)28-20-7-4-14(10-25-20)23(31)29-15-5-6-16(29)9-17(30)8-15/h4,7,10,12-13,15-16H,5-6,8-9,11H2,1-3H3,(H,25,27,28)/t13?,15-,16+
InChIKeyGXNVPZOFRKRYOF-VHRNVKJDSA-N
MW513.65 g/mol
LogP4.60
Rot. Bonds8

About (1S,5R)-8-[6-[[4-[2-(1-methoxyethyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-one

(1S,5R)-8-[6-[[4-[2-(1-methoxyethyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 144814761) has the molecular formula C24H27N5O4S2 and a molecular weight of 513.65 g/mol. Its IUPAC name is (1S,5R)-8-[6-[[4-[2-(1-methoxyethyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1S,5R)-8-[6-[[4-[2-(1-methoxyethyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-one
PubChem CID144814761
Molecular FormulaC24H27N5O4S2
Molecular Weight513.65 g/mol
Exact Mass513.15
IUPAC Name(1S,5R)-8-[6-[[4-[2-(1-methoxyethyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-one
SMILESCOCc1nc(C(C)OC)sc1-c1csc(Nc2ccc(C(=O)N3[C@@H]4CC[C@H]3CC(=O)C4)cn2)n1
InChIInChI=1S/C24H27N5O4S2/c1-13(33-3)22-26-18(11-32-2)21(35-22)19-12-34-24(27-19)28-20-7-4-14(10-25-20)23(31)29-15-5-6-16(29)9-17(30)8-15/h4,7,10,12-13,15-16H,5-6,8-9,11H2,1-3H3,(H,25,27,28)/t13?,15-,16+
InChIKeyGXNVPZOFRKRYOF-VHRNVKJDSA-N
XLogP4.60
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (1S,5R)-8-[6-[[4-[2-(1-methoxyethyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-[6-[[4-[2-(1-methoxyethyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1S,5R)-8-[6-[[4-[2-(1-methoxyethyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-one (CID 144814761) is (1S,5R)-8-[6-[[4-[2-(1-methoxyethyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1S,5R)-8-[6-[[4-[2-(1-methoxyethyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1S,5R)-8-[6-[[4-[2-(1-methoxyethyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-one is COCc1nc(C(C)OC)sc1-c1csc(Nc2ccc(C(=O)N3[C@@H]4CC[C@H]3CC(=O)C4)cn2)n1.
What is the InChIKey of (1S,5R)-8-[6-[[4-[2-(1-methoxyethyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is GXNVPZOFRKRYOF-VHRNVKJDSA-N. The full InChI is InChI=1S/C24H27N5O4S2/c1-13(33-3)22-26-18(11-32-2)21(35-22)19-12-34-24(27-19)28-20-7-4-14(10-25-20)23(31)29-15-5-6-16(29)9-17(30)8-15/h4,7,10,12-13,15-16H,5-6,8-9,11H2,1-3H3,(H,25,27,28)/t13?,15-,16+.
What are the key properties of (1S,5R)-8-[6-[[4-[2-(1-methoxyethyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-one?
(1S,5R)-8-[6-[[4-[2-(1-methoxyethyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 513.65 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-[6-[[4-[2-(1-methoxyethyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 144814761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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